dimethyl[(6-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyrazin-2-yl)methyl]amine

• ChemBase编号: 523719
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(Oc3nc(CN(C)C)cnc3)ccc(c1cccn2)CN1CCOCC1
• Canonical SMILES: CN(Cc1cncc(n1)Oc1ccc(c2c1nccc2)CN1CCOCC1)C
• InChI: InChI=1S/C21H25N5O2/c1-25(2)15-17-12-22-13-20(24-17)28-19-6-5-16(14-26-8-10-27-11-9-26)18-4-3-7-23-21(18)19/h3-7,12-13H,8-11,14-15H2,1-2H3
• InChIKey: VXNGQXBBJNXUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(6-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyrazin-2-yl)methyl]amine
• IUPAC传统名: dimethyl[(6-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyrazin-2-yl)methyl]amine
• 别名: N,N-dimethyl-1-(6-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyrazin-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0995208
• LogD (pH = 7.4): 1.3401061
• Log P: 1.5360653
• 摩尔折射率: 107.8575 cm^3
• 极化性: 43.240086 Å^3
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.24
• LOG S: -1.16
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 6